#------------------------------------------------------------------------------
#$Date: 2021-07-06 04:20:57 +0300 (Tue, 06 Jul 2021) $
#$Revision: 267259 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/56/39/1563940.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1563940
loop_
_publ_author_name
'Di Filippo, Mara'
'Trujillo, Cristina'
'Sánchez-Sanz, Goar'
'Batsanov, Andrei Stepanovich'
'Baumann, Marcus'
_publ_section_title
;
 Discovery of a Photochemical Cascade Process by Flow-Based Interception
 of Isomerising Alkenes
;
_journal_name_full               'Chemical Science'
_journal_paper_doi               10.1039/D1SC02879K
_journal_year                    2021
_chemical_formula_moiety         'C22 H20 O3'
_chemical_formula_sum            'C22 H20 O3'
_chemical_formula_weight         332.38
_chemical_name_systematic
'Rac-(2aR,4aR,11aR)-4a-butyl-4a,10-dihydrocyclobuta[3a',4']pentaleno- [1',2':1,2]indeno[5,6-d][1,3]dioxol-11(2aH)-one'
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   difmap
_atom_sites_solution_primary     dual
_audit_creation_date             2020-11-27
_audit_creation_method
;
Olex2 1.3-alpha
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6208)
;
_audit_update_record
;
2021-03-22 deposited with the CCDC.	2021-07-05 downloaded from the CCDC.
;
_cell_angle_alpha                109.2492(11)
_cell_angle_beta                 93.9771(13)
_cell_angle_gamma                92.7275(13)
_cell_formula_units_Z            2
_cell_length_a                   6.7532(2)
_cell_length_b                   9.4136(3)
_cell_length_c                   14.1529(4)
_cell_measurement_reflns_used    6384
_cell_measurement_temperature    200
_cell_measurement_theta_max      30.93
_cell_measurement_theta_min      2.30
_cell_volume                     845.01(4)
_computing_cell_refinement       'SAINT V8.40A (Bruker, 2019)'
_computing_data_collection       'APEX3 v.2019.1-0 (Bruker, 2019)'
_computing_data_reduction        'SAINT v8.40A (Bruker AXS, 2019)'
_computing_molecular_graphics    'Olex2 1.3-alpha (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3-alpha (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015a)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2015)'
_diffrn_ambient_temperature      200
_diffrn_detector                 'Bruker PHOTON III MM CPAD'
_diffrn_detector_area_resol_mean 7.4
_diffrn_detector_type            'CPA sensor'
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device       '3-circle diffractometer'
_diffrn_measurement_device_type  'Bruker D8 Venture'
_diffrn_measurement_method       'ω- and φ-scan'
_diffrn_radiation_monochromator  'focusing mirrors'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0328
_diffrn_reflns_av_unetI/netI     0.0367
_diffrn_reflns_Laue_measured_fraction_full 0.993
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            12919
_diffrn_reflns_point_group_measured_fraction_full 0.993
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.500
_diffrn_reflns_theta_min         2.296
_diffrn_source                   'microfocus sealed X-ray tube'
_diffrn_source_current           1.4
_diffrn_source_power             0.07
_diffrn_source_type              'Incoatec I\mS 3.0 microsource'
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.086
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.9131
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2016/2 (Krause et al., 2015) was used for absorption correction.
wR2(int) was 0.1162 before and 0.0526 after correction.
The Ratio of minimum to maximum transmission is 0.9131.
The λ/2 correction factor is Not present.
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.306
_exptl_crystal_description       block
_exptl_crystal_F_000             352
_exptl_crystal_size_max          0.264
_exptl_crystal_size_mid          0.242
_exptl_crystal_size_min          0.106
_refine_diff_density_max         0.260
_refine_diff_density_min         -0.192
_refine_diff_density_rms         0.038
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.025
_refine_ls_hydrogen_treatment    refall
_refine_ls_matrix_type           full
_refine_ls_number_parameters     306
_refine_ls_number_reflns         3870
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.025
_refine_ls_R_factor_all          0.0603
_refine_ls_R_factor_gt           0.0460
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0557P)²+0.2320P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1101
_refine_ls_wR_factor_ref         0.1178
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3064
_reflns_number_total             3870
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d1sc02879k2.cif
_cod_data_source_block           7a
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_diffrn_radiation_probe' value 'X-ray' was changed to
'x-ray' in accordance with the
/home/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 last updated on
2011-04-26.

Automatic conversion script
Id: cif_fix_values 7556 2019-12-06 15:28:31Z antanas 
;
_cod_original_cell_volume        845.01(7)
_cod_database_code               1563940
_shelx_shelxl_version_number     2018/3
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_shelx_estimated_absorpt_t_max   0.991
_shelx_estimated_absorpt_t_min   0.978
_computing_bruker_data_scaling   'SADABS V2012/1 (Bruker AXS Inc.)'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
O1 O 0.00195(15) 0.80544(11) 0.11674(8) 0.0328(3) Uani 1 1 d . . . . .
O2 O 0.91766(15) 0.27367(11) 0.18792(8) 0.0321(3) Uani 1 1 d . . . . .
O3 O 0.73765(15) 0.10587(11) 0.04780(8) 0.0315(3) Uani 1 1 d . . . . .
C1 C 0.1866(2) 1.02132(18) 0.31945(13) 0.0375(4) Uani 1 1 d . . . . .
H1 H 0.082(3) 1.018(2) 0.3652(14) 0.049(5) Uiso 1 1 d . . . . .
C2 C 0.2877(3) 1.12684(18) 0.29610(14) 0.0448(5) Uani 1 1 d . . . . .
H2 H 0.292(3) 1.241(2) 0.3176(15) 0.062(6) Uiso 1 1 d . . . . .
C3 C 0.4051(2) 1.01784(16) 0.22073(13) 0.0337(4) Uani 1 1 d . . . . .
H3 H 0.384(3) 1.019(2) 0.1499(14) 0.042(5) Uiso 1 1 d . . . . .
C4 C 0.6148(2) 1.00125(18) 0.25415(12) 0.0348(4) Uani 1 1 d . . . . .
H4 H 0.730(3) 1.069(2) 0.2513(13) 0.045(5) Uiso 1 1 d . . . . .
C5 C 0.6311(2) 0.88794(16) 0.28910(11) 0.0290(3) Uani 1 1 d . . . . .
H5 H 0.751(3) 0.859(2) 0.3146(13) 0.041(5) Uiso 1 1 d . . . . .
C6 C 0.4354(2) 0.80066(15) 0.28522(10) 0.0228(3) Uani 1 1 d . . . . .
C7 C 0.2801(2) 0.89100(15) 0.24695(10) 0.0249(3) Uani 1 1 d . . . . .
C8 C 0.1521(2) 0.77768(15) 0.15853(10) 0.0237(3) Uani 1 1 d . . . . .
C9 C 0.2503(2) 0.63767(15) 0.13462(10) 0.0220(3) Uani 1 1 d . . . . .
C10 C 0.4100(2) 0.65181(14) 0.20089(10) 0.0212(3) Uani 1 1 d . . . . .
C11 C 0.5147(2) 0.51448(14) 0.17243(10) 0.0213(3) Uani 1 1 d . . . . .
C12 C 0.6921(2) 0.47863(16) 0.21371(10) 0.0242(3) Uani 1 1 d . . . . .
H12 H 0.769(2) 0.5486(18) 0.2718(12) 0.029(4) Uiso 1 1 d . . . . .
C13 C 0.7522(2) 0.33864(15) 0.16347(10) 0.0242(3) Uani 1 1 d . . . . .
C14 C 0.6437(2) 0.23773(15) 0.07886(11) 0.0244(3) Uani 1 1 d . . . . .
C15 C 0.4689(2) 0.26971(15) 0.03720(10) 0.0241(3) Uani 1 1 d . . . . .
H15 H 0.396(2) 0.1979(18) -0.0232(12) 0.027(4) Uiso 1 1 d . . . . .
C16 C 0.4059(2) 0.41272(15) 0.08554(10) 0.0217(3) Uani 1 1 d . . . . .
C17 C 0.2281(2) 0.48519(15) 0.05581(10) 0.0228(3) Uani 1 1 d . . . . .
H17A H 0.231(2) 0.4877(18) -0.0129(12) 0.029(4) Uiso 1 1 d . . . . .
H17B H 0.101(2) 0.4302(18) 0.0562(11) 0.027(4) Uiso 1 1 d . . . . .
C18 C 0.9317(2) 0.14201(17) 0.10156(12) 0.0316(3) Uani 1 1 d . . . . .
H18A H 1.025(2) 0.1651(18) 0.0587(12) 0.030(4) Uiso 1 1 d . . . . .
H18B H 0.972(2) 0.0619(19) 0.1268(12) 0.034(4) Uiso 1 1 d . . . . .
C19 C 0.3965(2) 0.78211(18) 0.38671(11) 0.0306(3) Uani 1 1 d . . . . .
H19A H 0.408(3) 0.886(2) 0.4393(13) 0.040(5) Uiso 1 1 d . . . . .
H19B H 0.505(3) 0.7285(19) 0.4053(12) 0.035(4) Uiso 1 1 d . . . . .
C20 C 0.1955(3) 0.7000(2) 0.38544(13) 0.0413(4) Uani 1 1 d . . . . .
H20A H 0.201(3) 0.594(2) 0.3427(14) 0.046(5) Uiso 1 1 d . . . . .
H20B H 0.083(3) 0.746(2) 0.3500(15) 0.060(6) Uiso 1 1 d . . . . .
C21 C 0.1374(4) 0.7090(3) 0.48910(17) 0.0711(7) Uani 1 1 d . . . . .
H21A H -0.013(4) 0.665(3) 0.4914(16) 0.071(7) Uiso 1 1 d . . . . .
H21B H 0.151(4) 0.818(3) 0.536(2) 0.097(9) Uiso 1 1 d . . . . .
C22 C 0.2643(6) 0.6258(4) 0.5391(2) 0.1001(12) Uani 1 1 d . . . . .
H22A H 0.206(5) 0.628(4) 0.600(3) 0.126(11) Uiso 1 1 d . . . . .
H22B H 0.265(5) 0.511(4) 0.489(2) 0.108(10) Uiso 1 1 d . . . . .
H22C H 0.420(5) 0.667(4) 0.549(2) 0.128(12) Uiso 1 1 d . . . . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
0.00 1.00 -1.00 0.1010
1.00 1.00 0.00 0.1110
-1.00 0.00 -1.00 0.1260
1.00 0.00 1.00 0.0900
0.00 -1.00 0.00 0.1060
0.00 0.00 1.00 0.0240
0.00 0.00 -1.00 0.0530
-2.00 -2.00 -1.00 0.1150
-2.00 1.00 -2.00 0.1220
1.00 -2.00 1.00 0.1310
1.00 0.00 -1.00 0.1290
-1.00 0.00 1.00 0.1130
1.00 2.00 2.00 0.0870
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C13 O2 C18 104.55(11) . . ?
C14 O3 C18 104.94(11) . . ?
C2 C1 H1 136.3(11) . . ?
C2 C1 C7 94.95(14) . . ?
C7 C1 H1 128.7(11) . . ?
C1 C2 H2 135.4(12) . . ?
C1 C2 C3 95.08(13) . . ?
C3 C2 H2 129.6(12) . . ?
C2 C3 H3 115.0(10) . . ?
C2 C3 C7 84.89(12) . . ?
C4 C3 C2 117.31(13) . . ?
C4 C3 H3 115.0(10) . . ?
C4 C3 C7 103.74(12) . . ?
C7 C3 H3 116.8(11) . . ?
C3 C4 H4 123.5(11) . . ?
C5 C4 C3 112.94(14) . . ?
C5 C4 H4 123.5(11) . . ?
C4 C5 H5 126.2(11) . . ?
C4 C5 C6 113.66(14) . . ?
C6 C5 H5 120.1(11) . . ?
C5 C6 C7 103.38(11) . . ?
C5 C6 C19 112.92(12) . . ?
C10 C6 C5 113.04(11) . . ?
C10 C6 C7 100.76(10) . . ?
C10 C6 C19 111.59(11) . . ?
C19 C6 C7 114.32(11) . . ?
C1 C7 C3 85.05(12) . . ?
C1 C7 C6 121.14(12) . . ?
C1 C7 C8 119.95(12) . . ?
C6 C7 C3 105.94(11) . . ?
C8 C7 C3 115.26(12) . . ?
C8 C7 C6 107.01(10) . . ?
O1 C8 C7 125.16(12) . . ?
O1 C8 C9 128.86(13) . . ?
C9 C8 C7 105.94(11) . . ?
C8 C9 C17 137.87(12) . . ?
C10 C9 C8 110.60(12) . . ?
C10 C9 C17 111.49(12) . . ?
C9 C10 C6 114.16(12) . . ?
C9 C10 C11 110.12(12) . . ?
C11 C10 C6 135.71(12) . . ?
C12 C11 C10 131.19(12) . . ?
C12 C11 C16 122.10(12) . . ?
C16 C11 C10 106.66(11) . . ?
C11 C12 H12 122.5(9) . . ?
C13 C12 C11 115.09(12) . . ?
C13 C12 H12 122.4(9) . . ?
O2 C13 C14 109.71(12) . . ?
C12 C13 O2 127.47(13) . . ?
C12 C13 C14 122.78(13) . . ?
O3 C14 C13 109.19(12) . . ?
C15 C14 O3 127.51(13) . . ?
C15 C14 C13 123.28(12) . . ?
C14 C15 H15 121.9(9) . . ?
C14 C15 C16 115.25(12) . . ?
C16 C15 H15 122.8(9) . . ?
C11 C16 C17 110.12(11) . . ?
C15 C16 C11 121.46(12) . . ?
C15 C16 C17 128.38(12) . . ?
C9 C17 C16 101.57(11) . . ?
C9 C17 H17A 113.7(9) . . ?
C9 C17 H17B 112.0(9) . . ?
C16 C17 H17A 111.6(9) . . ?
C16 C17 H17B 112.8(9) . . ?
H17A C17 H17B 105.4(13) . . ?
O2 C18 H18A 109.5(10) . . ?
O2 C18 H18B 106.8(10) . . ?
O3 C18 O2 106.83(11) . . ?
O3 C18 H18A 109.0(9) . . ?
O3 C18 H18B 111.6(10) . . ?
H18A C18 H18B 112.9(14) . . ?
C6 C19 H19A 108.0(10) . . ?
C6 C19 H19B 107.7(10) . . ?
H19A C19 H19B 105.9(14) . . ?
C20 C19 C6 113.68(13) . . ?
C20 C19 H19A 110.5(10) . . ?
C20 C19 H19B 110.6(10) . . ?
C19 C20 H20A 107.5(11) . . ?
C19 C20 H20B 109.1(11) . . ?
H20A C20 H20B 106.5(15) . . ?
C21 C20 C19 113.99(16) . . ?
C21 C20 H20A 110.7(11) . . ?
C21 C20 H20B 108.8(11) . . ?
C20 C21 H21A 115.5(12) . . ?
C20 C21 H21B 109.9(15) . . ?
H21A C21 H21B 107.3(19) . . ?
C22 C21 C20 113.8(2) . . ?
C22 C21 H21A 103.9(12) . . ?
C22 C21 H21B 105.8(16) . . ?
C21 C22 H22A 107(2) . . ?
C21 C22 H22B 108.7(16) . . ?
C21 C22 H22C 112.4(18) . . ?
H22A C22 H22B 110(3) . . ?
H22A C22 H22C 115(3) . . ?
H22B C22 H22C 103(3) . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
O1 C8 1.2207(16) . ?
O2 C13 1.3757(16) . ?
O2 C18 1.4379(18) . ?
O3 C14 1.3748(16) . ?
O3 C18 1.4354(18) . ?
C1 H1 1.00(2) . ?
C1 C2 1.321(3) . ?
C1 C7 1.514(2) . ?
C2 H2 1.01(2) . ?
C2 C3 1.514(2) . ?
C3 H3 1.006(18) . ?
C3 C4 1.493(2) . ?
C3 C7 1.586(2) . ?
C4 H4 0.994(19) . ?
C4 C5 1.321(2) . ?
C5 H5 0.950(19) . ?
C5 C6 1.511(2) . ?
C6 C7 1.5574(18) . ?
C6 C10 1.5045(18) . ?
C6 C19 1.541(2) . ?
C7 C8 1.5276(19) . ?
C8 C9 1.4533(18) . ?
C9 C10 1.3505(18) . ?
C9 C17 1.4925(18) . ?
C10 C11 1.4547(18) . ?
C11 C12 1.4010(19) . ?
C11 C16 1.4143(18) . ?
C12 H12 0.964(16) . ?
C12 C13 1.3712(19) . ?
C13 C14 1.391(2) . ?
C14 C15 1.3737(19) . ?
C15 H15 0.978(16) . ?
C15 C16 1.3960(18) . ?
C16 C17 1.5105(18) . ?
C17 H17A 0.982(16) . ?
C17 H17B 0.981(16) . ?
C18 H18A 0.971(17) . ?
C18 H18B 0.977(17) . ?
C19 H19A 1.008(18) . ?
C19 H19B 0.979(18) . ?
C19 C20 1.526(2) . ?
C20 H20A 0.98(2) . ?
C20 H20B 1.06(2) . ?
C20 C21 1.521(3) . ?
C21 H21A 1.09(2) . ?
C21 H21B 1.02(3) . ?
C21 C22 1.482(5) . ?
C22 H22A 0.97(4) . ?
C22 H22B 1.08(3) . ?
C22 H22C 1.09(4) . ?
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
O1 C8 C9 C10 -178.25(14) . . . . ?
O1 C8 C9 C17 4.4(3) . . . . ?
O2 C13 C14 O3 0.20(16) . . . . ?
O2 C13 C14 C15 179.04(13) . . . . ?
O3 C14 C15 C16 178.94(13) . . . . ?
C1 C2 C3 C4 -101.61(16) . . . . ?
C1 C2 C3 C7 1.23(13) . . . . ?
C1 C7 C8 O1 28.5(2) . . . . ?
C1 C7 C8 C9 -153.45(14) . . . . ?
C2 C1 C7 C3 1.23(13) . . . . ?
C2 C1 C7 C6 106.88(15) . . . . ?
C2 C1 C7 C8 -115.17(15) . . . . ?
C2 C3 C4 C5 94.04(18) . . . . ?
C2 C3 C7 C1 -1.07(11) . . . . ?
C2 C3 C7 C6 -122.07(12) . . . . ?
C2 C3 C7 C8 119.82(13) . . . . ?
C3 C4 C5 C6 1.06(19) . . . . ?
C3 C7 C8 O1 -70.77(18) . . . . ?
C3 C7 C8 C9 107.24(13) . . . . ?
C4 C3 C7 C1 115.83(13) . . . . ?
C4 C3 C7 C6 -5.18(15) . . . . ?
C4 C3 C7 C8 -123.29(13) . . . . ?
C4 C5 C6 C7 -4.38(16) . . . . ?
C4 C5 C6 C10 103.66(15) . . . . ?
C4 C5 C6 C19 -128.46(14) . . . . ?
C5 C6 C7 C1 -88.24(15) . . . . ?
C5 C6 C7 C3 5.65(14) . . . . ?
C5 C6 C7 C8 129.12(12) . . . . ?
C5 C6 C10 C9 -120.23(13) . . . . ?
C5 C6 C10 C11 60.9(2) . . . . ?
C5 C6 C19 C20 177.57(13) . . . . ?
C6 C7 C8 O1 171.72(13) . . . . ?
C6 C7 C8 C9 -10.28(14) . . . . ?
C6 C10 C11 C12 -5.2(3) . . . . ?
C6 C10 C11 C16 177.33(14) . . . . ?
C6 C19 C20 C21 -168.16(17) . . . . ?
C7 C1 C2 C3 -1.28(13) . . . . ?
C7 C3 C4 C5 2.72(17) . . . . ?
C7 C6 C10 C9 -10.55(15) . . . . ?
C7 C6 C10 C11 170.60(15) . . . . ?
C7 C6 C19 C20 59.74(17) . . . . ?
C7 C8 C9 C10 3.85(15) . . . . ?
C7 C8 C9 C17 -173.55(16) . . . . ?
C8 C9 C10 C6 4.60(16) . . . . ?
C8 C9 C10 C11 -176.26(11) . . . . ?
C8 C9 C17 C16 176.02(16) . . . . ?
C9 C10 C11 C12 175.88(14) . . . . ?
C9 C10 C11 C16 -1.55(15) . . . . ?
C10 C6 C7 C1 154.71(13) . . . . ?
C10 C6 C7 C3 -111.40(12) . . . . ?
C10 C6 C7 C8 12.07(13) . . . . ?
C10 C6 C19 C20 -53.79(17) . . . . ?
C10 C9 C17 C16 -1.37(15) . . . . ?
C10 C11 C12 C13 -176.79(13) . . . . ?
C10 C11 C16 C15 178.71(12) . . . . ?
C10 C11 C16 C17 0.64(15) . . . . ?
C11 C12 C13 O2 -178.94(13) . . . . ?
C11 C12 C13 C14 -1.3(2) . . . . ?
C11 C16 C17 C9 0.38(14) . . . . ?
C12 C11 C16 C15 1.0(2) . . . . ?
C12 C11 C16 C17 -177.08(12) . . . . ?
C12 C13 C14 O3 -177.83(13) . . . . ?
C12 C13 C14 C15 1.0(2) . . . . ?
C13 O2 C18 O3 -21.10(15) . . . . ?
C13 C14 C15 C16 0.3(2) . . . . ?
C14 O3 C18 O2 21.30(15) . . . . ?
C14 C15 C16 C11 -1.3(2) . . . . ?
C14 C15 C16 C17 176.42(13) . . . . ?
C15 C16 C17 C9 -177.52(13) . . . . ?
C16 C11 C12 C13 0.3(2) . . . . ?
C17 C9 C10 C6 -177.28(11) . . . . ?
C17 C9 C10 C11 1.87(16) . . . . ?
C18 O2 C13 C12 -169.04(15) . . . . ?
C18 O2 C13 C14 13.03(15) . . . . ?
C18 O3 C14 C13 -13.40(15) . . . . ?
C18 O3 C14 C15 167.83(14) . . . . ?
C19 C6 C7 C1 34.91(18) . . . . ?
C19 C6 C7 C3 128.80(12) . . . . ?
C19 C6 C7 C8 -107.73(13) . . . . ?
C19 C6 C10 C9 111.19(13) . . . . ?
C19 C6 C10 C11 -67.65(19) . . . . ?
C19 C20 C21 C22 -67.7(3) . . . . ?
